[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C21H16N2O5S — CID 8617729

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C21H16N2O5S/c1-12-22-19(13-5-3-2-4-6-13)20(29-12)21(26)28-10-16(24)14-7-8-17-15(9-14)23-18(25)11-27-17/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyHYWLVPGGPVHDFF-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.49
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8617729) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8617729
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C21H16N2O5S/c1-12-22-19(13-5-3-2-4-6-13)20(29-12)21(26)28-10-16(24)14-7-8-17-15(9-14)23-18(25)11-27-17/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyHYWLVPGGPVHDFF-UHFFFAOYSA-N
XLogP3.49
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
CID 27726660
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688281
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55491378
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2586208
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8617729) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)s1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is HYWLVPGGPVHDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-22-19(13-5-3-2-4-6-13)20(29-12)21(26)28-10-16(24)14-7-8-17-15(9-14)23-18(25)11-27-17/h2-9H,10-11H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8617729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).